A Theoretical Investigation on the Electron Structures of Al-Based Intermetallic Compounds

2013 ◽  
Vol 58 (4) ◽  
pp. 1023-1027 ◽  
Author(s):  
Y. He ◽  
W. Zhi ◽  
C. Rong
Keyword(s):  
Electronic Structure ◽  
Mechanical Stability ◽  
The Other ◽  
Cubic Crystals ◽  
Theoretical Investigations ◽  
Densities Of States ◽  
Valence Electrons ◽  
Full Relaxation ◽  
Cohesive Energies ◽  
Formation Energies

Abstract Theoretical investigations were performed to study on alloying stability, and electronic structure of (AlCu3, AlCu2Zr and AlZr3). The results show that the lattice parameters obtained after full relaxation of crystalline cells are consistent with experimental data, and these intermetallics have a strong alloying ability and structural stability due to the negative formation energies and the cohesive energies. The further analysis find out that single-crystal elastic constants at zero-pressure satisfy the requirement of mechanical stability for cubic crystals. The calculations on Poisson’s ratio show that AlCu3 is much more anisotropic than the other two intermetallics. In addition, calculations on densities of states indicates that the valence bonds of these intermetallics are attributed to the valence electrons of Cu 3d states for AlCu3, Cu 3d and Zr 4d states for AlCu2Zr, and Al 3s, Zr 5s and 4d states for AlZr3, respectively; in particular, the electronic structure of the AlZr3 shows the strongest hybridization.

Theoretical investigations on correlations between elastic behavior of Al-based alloys and their electronic structures

2021 ◽  
Vol 112 (8) ◽  
pp. 636-641
Author(s):  
Wen Liu ◽  
Chi Zhang ◽  
Chunge Wang ◽  
Xiang Yan ◽  
Xiaoxiong Hu ◽  
...  
Keyword(s):  
Intermetallic Compounds ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Structural Parameters ◽  
Elastic Behavior ◽  
Theoretical Investigations ◽  
Valence Electrons ◽  
Cohesive Energies ◽  
Formation Energies

Abstract In this work, using the first-principles method, the alloying stability, electronic structure, and elastic properties of Al-based intermetallics were investigated. It was found that these alloys have a strong alloying ability and structural stability due to the negative formation energies and the cohesive energies. The valence bonds of these intermetallic compounds are attributed to the valence electrons of Cu 3δ states for AlCu3, Cu 3δ and Zr 4δ states for AlCu2Zr, and Al 3s, Zr 5s and 4δ states for AlZr3, respectively. Furthermore, the correlation between elastic properties of these intermetallic compounds and their electronic structures was revealed. The results show that structural parameters and elastic properties such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy agreed well with experimental results.

LOCAL ELECTRONIC STRUCTURE OF Tl2Ca2Ba2Cu3O10 AND COMPARISON WITH LA-OXIDES AND Y-OXIDES

1990 ◽  
Vol 04 (09) ◽  
pp. 1537-1549 ◽  
Author(s):  
HUAI-YU WANG ◽  
FU-SUI LIU ◽  
EN-GE WANG ◽  
CHONG-YU WANG
Keyword(s):  
Electronic Structure ◽  
Nearest Neighbor ◽  
Tight Binding ◽  
The Other ◽  
Tight Binding Approximation ◽  
Densities Of States ◽  
Local Electronic Structure ◽  
Electronic Densities

Local electronic densities of states of Tl 2 Ca 2 Ba 2 Cu 3 O 10 (2223) are calculated by tight-binding approximation. The nearest and the next-nearest neighbor transitions are considered, and the results are compared with each other. After the latter is considered, the densities of states are smoothened and the semiconductor-like characteristic of the Tl-O layers disappears. Through comparison of 2223 with the other two high Tc ceramics La 2−x Sr x CuO 4 and YBa 2 Cu 3 O 7−x, it is believed that they have the same leading superconductive mechanism besides inter-plane interactions.

Measurement of the Displacement Across a Coincidence Grain Boundary

1977 ◽  
Vol 35 ◽  
pp. 124-125
Author(s):  
J. W. Matthews ◽  
W. M. Stobbs
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Stacking Fault ◽  
The Other ◽  
Measuring Technique ◽  
High Angle ◽  
Twin Boundaries ◽  
Rigid Displacement ◽  
Cubic Crystals ◽  
Lattice Displacement

Many high-angle grain boundaries in cubic crystals are thought to be either coincidence boundaries (1) or coincidence boundaries to which grain boundary dislocations have been added (1,2). Calculations of the arrangement of atoms inside coincidence boundaries suggest that the coincidence lattice will usually not be continuous across a coincidence boundary (3). There will usually be a rigid displacement of the lattice on one side of the boundary relative to that on the other. This displacement gives rise to a stacking fault in the coincidence lattice.Recently, Pond (4) and Smith (5) have measured the lattice displacement at coincidence boundaries in aluminum. We have developed (6) an alternative to the measuring technique used by them, and have used it to find two of the three components of the displacement at {112} lateral twin boundaries in gold. This paper describes our method and presents a brief account of the results we have obtained.

Polymer-Graphene Nanoassemblies and their Applications in Cancer Theranostics

2020 ◽  
Vol 20 (11) ◽  
pp. 1340-1351 ◽  
Author(s):  
Ponnurengam M. Sivakumar ◽  
Matin Islami ◽  
Ali Zarrabi ◽  
Arezoo Khosravi ◽  
Shohreh Peimanfard
Keyword(s):  
Mechanical Stability ◽  
Chemical Properties ◽  
The Other ◽  
Hydrophilic Polymer ◽  
Two Dimensional ◽  
Normal Tissues ◽  
Physical Chemical ◽  
Anti Cancer ◽  
Good Biocompatibility ◽  
Cancer Theranostics

Background and objective: Graphene-based nanomaterials have received increasing attention due to their unique physical-chemical properties including two-dimensional planar structure, large surface area, chemical and mechanical stability, superconductivity and good biocompatibility. On the other hand, graphene-based nanomaterials have been explored as theranostics agents, the combination of therapeutics and diagnostics. In recent years, grafting hydrophilic polymer moieties have been introduced as an efficient approach to improve the properties of graphene-based nanomaterials and obtain new nanoassemblies for cancer therapy. Methods and results: This review would illustrate biodistribution, cellular uptake and toxicity of polymergraphene nanoassemblies and summarize part of successes achieved in cancer treatment using such nanoassemblies. Conclusion: The observations showed successful targeting functionality of the polymer-GO conjugations and demonstrated a reduction of the side effects of anti-cancer drugs for normal tissues.

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Rolling and Recrystallization Textures in High Purity Al Cold Rolled to Very High Rolling Reductions

2005 ◽  
Vol 495-497 ◽  
pp. 603-608 ◽  
Author(s):  
Atsushi Todayama ◽  
Hirosuke Inagaki
Keyword(s):  
Cold Rolling ◽  
High Purity ◽  
Work Hardening ◽  
Dynamic Recovery ◽  
The Other ◽  
Rolling Reduction ◽  
Theoretical Investigations ◽  
Theoretical Predictions ◽  
Cold Rolled ◽  
Very High

On the basis of Taylor-Bishop-Hill’s theory, many previous theoretical investigations have predicted that, at high rolling reductions, most of orientations should rotate along theβfiber from {110}<112> to {123}<634> and finally into the {112}<111> stable end orientations. Although some exceptions exist, experimental observations have shown, on the other hand, that the maximum on the β fiber is located still at about {123}<634> even after 97 % cold rolling. In the present paper, high purity Al containing 50 ppm Cu was cold rolled up to 99.4 % reduction in thickness and examined whether {112}<111> stable end orientation could be achieved experimentally. It was found that, with increasing rolling reduction above 98 %, {110}<112> decreased, while orientations in the range between {123}<634> and {112}<111> increased, suggesting that crystal rotation along the βfiber from {110}<112> toward {123}<634> and {112}<111> in fact took place. At higher rolling reductions, however, further rotation of this peak toward {112}<111> was extremely sluggish, and even at the highest rolling reduction, it could not arrive at {112}<111>. Such discrepancies between theoretical predictions and experimental observations should be ascribed to the development of dislocation substructures, which were formed by concurrent work hardening and dynamic recovery. Since such development of dislocation substructures are not taken into account in Taylor-Bishop-Hill’s theory, it seems that they can not correctly predict the development of rolling textures at very high rolling reductions, i. e. stable end orientations. On annealing specimens rolled above 98 % reduction in thickness, cube textures were very weak, suggesting that cube bands were almost completely rotated into other orientations during cold rolling. {325}<496>, which lay at an intermediate position between {123}<634> and {112}<111> along theβfiber, developed strongly in the recrystallization textures.

Theoretical Investigations on Mechanical Stability and Electronic Structure of NbN under Pressures

2011 ◽  
Vol 90-93 ◽  
pp. 1264-1271
Author(s):  
Xiao Feng Li ◽  
Jun Yi Du
Keyword(s):  
Debye Temperature ◽  
Density Functional ◽  
Mechanical Stability ◽  
Structural Parameters ◽  
Theoretical Data ◽  
Hexagonal Structure ◽  
Functional Theory ◽  
Theoretical Investigations ◽  
Crystallographic Structures ◽  
Good Agreement

The ground structure, elastic and electronic properties of several phases of NbN are determined based on ab initio total-energy calculations within the framework of density functional theory. Among the five crystallographic structures that have been investigated, the hexagonal phases have been found to be more stable than the cubic ones. The calculated equilibrium structural parameters are in good agreement with the available experimental results. The elastic constants of five structures in NbN are calculated, which are in consistent with the obtained theoretical and experimental data. The corresponding Debye temperature and elastic ansitropies are also obtained. The Debye temperature of NbN in various structures consistent with available experimental and theoretical data, in which the Debye temperature of δ-NbN is highest. The anisotropies of ZB-NbN, NaCl-NbN, CsCl-NbN gradually increases. For hexagonal structure, the anisotropies of ε-NbN are stronger than that of δ-NbN. The electronic structures of NbN under pressure are investigated. It is found that NbN have metallization and the hybridizations of atoms in NbN under pressure become stronger.

The Body in Theory

1998 ◽  
Vol 16 (4) ◽  
pp. 387-400 ◽  
Author(s):  
Felicity J Callard
Keyword(s):  
Queer Theory ◽  
20Th Century ◽  
The Body ◽  
The Other ◽  
Industrial Capitalism ◽  
Late 20Th Century ◽  
The Social ◽  
Theoretical Investigations ◽  
The One ◽  
Do So

Geographers are now taking the problematic of corporeality seriously. ‘The body’ is becoming a preoccupation in the geographical literature, and is a central figure around which to base political demands, social analyses, and theoretical investigations. In this paper I describe some of the trajectories through which the body has been installed in academia and claim that this installation has necessitated the uptake of certain theoretical legacies and the disavowal or forgetting of others. In particular, I trace two related developments. First, I point to the sometimes haphazard agglomeration of disparate theoretical interventions that lie under the name of postmodernism and observe how this has led to the foregrounding of bodily tropes of fragmentation, fluidity, and ‘the cyborg‘. Second, I examine the treatment of the body as a conduit which enables political agency to be thought of in terms of transgression and resistance. I stage my argument by looking at how on the one hand Marxist and on the other queer theory have commonly conceived of the body, and propose that the legacies of materialist modes of analysis have much to offer current work focusing on how bodies are shaped by their encapsulation within the sphere of the social. I conclude by examining the presentation of corporeality that appears in the first volume of Marx's Capital. I do so to suggest that geographers working on questions of subjectivity could profit from thinking further about the relation between so-called ‘new’ and ‘fluid’ configurations of bodies, technologies, and subjectivities in the late 20th-century world, and the corporeal configurations of industrial capitalism lying behind and before them.

First-Principles Total Energy Study of NbCr2 + V Laves Phase Ternary System

1998 ◽  
Vol 552 ◽  
Author(s):  
Alim Ormeci ◽  
S. P. Chen ◽  
John M. Wills ◽  
R. C. Albers
Keyword(s):  
Ternary System ◽  
Total Energy ◽  
Density Of States ◽  
First Principles ◽  
Laves Phase ◽  
Full Potential ◽  
Self Consistent ◽  
Substitutional Defects ◽  
Cohesive Energies ◽  
Formation Energies

ABSTRACTThe C15 NbCr2 + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr2 + V compounds, V atoms substitute Cr atoms only.

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

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